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Compound Detail

CHEMBL82298

IMMETHRIDINE
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c1cc(Cc2cnc[nH]2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL82298
Name IMMETHRIDINE
Phase Preclinical
Structure Type MOL
InChI Key DFVSGZHJSIEEQQ-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

159.2
MW (Da)
1.40
ALogP
2
HBA
1
HBD
41.6
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H9N3
MW 159.19
Aromatic Rings 2
Heavy Atoms 12
NP-Likeness -0.54

Activity Summary

EC50 6 meas. best 9.8
Ki 6 meas. best 9.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 EC50 9.8 9.55 0.2 4
Histamine H3 receptor
CHEMBL264
 Ki 9.11 9.095 0.8 4
Histamine H4 receptor
CHEMBL3759
 Ki 6.61 6.605 245.5 2
Histamine H4 receptor
CHEMBL3759
 EC50 6.04 6.02 912.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor EC50 = 0.1585 nM 9.8 Agonist activity at human histamine H3 receptor expressed in human SK-N-MC cells... 21044842
Histamine H3 receptor EC50 = 0.182 nM 9.74 Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC ce... 15115383
Histamine H3 receptor EC50 = 0.1995 nM 9.7 Agonist activity at human histamine H3 receptor assessed as beta galactosidase a... 18433114
Histamine H3 receptor Ki = 0.77 nM 9.11 Displacement of [3H](R)-alpha-methylhistamine from human histamine H3 receptor e... 20690643
Histamine H3 receptor Ki = 0.7943 nM 9.1 Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... 18433114
Histamine H3 receptor Ki = 0.7943 nM 9.1 Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expr... 21044842
Histamine H3 receptor Ki = 0.8511 nM 9.07 Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor exp... 15115383
Histamine H3 receptor EC50 = 1.1 nM 8.96 Agonist activity at human histamine H3 receptor expressed in CHO cells assessed ... 20690643
Histamine H4 receptor Ki = 245.47 nM 6.61 Displacement of [3H]histamine from human histamine H4 receptor expressed in SK-N... 15115383
Histamine H4 receptor Ki = 251.19 nM 6.6 Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9... 21044842
Histamine H4 receptor EC50 = 912.01 nM 6.04 Inhibition of the cAMP-stimulated beta-galactosidase transcription in SK-N-MC ce... 15115383
Histamine H4 receptor EC50 = 1000.0 nM 6.0 Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells... 21044842

Literature References

PubMed DOI Target Context # Activities
15115383 10.1021/jm049932u Histamine receptor (H3 and H4) 3
20690643 10.1021/jm100643t Histamine H3 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Histamine H4 receptor 3
21044842 10.1016/j.bmcl.2010.10.041 Histamine H3 receptor 3
15115383 10.1021/jm049932u Histamine H3 receptor 2
15115383 10.1021/jm049932u Histamine H4 receptor 2
18433114 10.1021/jm7014149 Histamine H3 receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
21044842 10.1016/j.bmcl.2010.10.041 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine